[(2S)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 4-bromobenzoate

C34H49BrO3 — CID 164511032

IUPAC[(2S)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 4-bromobenzoate
SMILESCc1cc(OC(=O)c2ccc(Br)cc2)cc2c1O[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CC2
InChIInChI=1S/C34H49BrO3/c1-24(2)10-7-11-25(3)12-8-13-26(4)14-9-20-34(6)21-19-29-23-31(22-27(5)32(29)38-34)37-33(36)28-15-17-30(35)18-16-28/h15-18,22-26H,7-14,19-21H2,1-6H3/t25-,26-,34+/m1/s1
InChIKeyPZUJKLSRXYFSSV-UVNCRYBCSA-N
MW585.67 g/mol
LogP10.50
Rot. Bonds14

About [(2S)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 4-bromobenzoate

[(2S)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 4-bromobenzoate (PubChem CID 164511032) has the molecular formula C34H49BrO3 and a molecular weight of 585.67 g/mol. Its IUPAC name is [(2S)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 4-bromobenzoate.

Molecular Properties

Compound Name[(2S)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 4-bromobenzoate
PubChem CID164511032
Molecular FormulaC34H49BrO3
Molecular Weight585.67 g/mol
Exact Mass584.29
IUPAC Name[(2S)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 4-bromobenzoate
SMILESCc1cc(OC(=O)c2ccc(Br)cc2)cc2c1O[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CC2
InChIInChI=1S/C34H49BrO3/c1-24(2)10-7-11-25(3)12-8-13-26(4)14-9-20-34(6)21-19-29-23-31(22-27(5)32(29)38-34)37-33(36)28-15-17-30(35)18-16-28/h15-18,22-26H,7-14,19-21H2,1-6H3/t25-,26-,34+/m1/s1
InChIKeyPZUJKLSRXYFSSV-UVNCRYBCSA-N
XLogP10.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.67
LogP ≤ 510.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 4-bromobenzoate?
The IUPAC name of [(2S)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 4-bromobenzoate (CID 164511032) is [(2S)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 4-bromobenzoate.
What is the SMILES notation for [(2S)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 4-bromobenzoate?
The canonical SMILES for [(2S)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 4-bromobenzoate is Cc1cc(OC(=O)c2ccc(Br)cc2)cc2c1O[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CC2.
What is the InChIKey of [(2S)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 4-bromobenzoate?
The InChIKey is PZUJKLSRXYFSSV-UVNCRYBCSA-N. The full InChI is InChI=1S/C34H49BrO3/c1-24(2)10-7-11-25(3)12-8-13-26(4)14-9-20-34(6)21-19-29-23-31(22-27(5)32(29)38-34)37-33(36)28-15-17-30(35)18-16-28/h15-18,22-26H,7-14,19-21H2,1-6H3/t25-,26-,34+/m1/s1.
What are the key properties of [(2S)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 4-bromobenzoate?
[(2S)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 4-bromobenzoate has a molecular weight of 585.67 g/mol, XLogP of 10.50, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 4-bromobenzoate is sourced from PubChem (CID 164511032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).